R. T. Senger

Monolayer honeycomb structures of group-IV elements and III-V binary compounds: First-principles calculations

Using first-principles plane-wave calculations, we investigate two-dimensional 2D honeycomb structure of group-IV elements and their binary compounds as well as the compounds of group III-V elements. Based on structure optimization and phonon-mode calculations, we determine that 22 different honeycomb materials are stable and correspond to local minima on the Born-Oppenheimer surface. We also find that all the binary compounds containing one of the first row elements, B, C, or N have planar stable structures. On the other hand, in the honeycomb structures of Si, Ge, and other binary compounds the alternating atoms of hexagons are buckled since the stability is maintained by puckering. For those honeycomb materials which were found stable, we calculated optimized structures, cohesive energies, phonon modes, electronic-band structures, effective cation and anion charges, and some elastic constants. The band gaps calculated within density functional theory using local density approximation are corrected by GW0 method. Si and Ge in honeycomb structure are semimetal and have linear band crossing at the Fermi level which attributes massless Fermion character to charge carriers as in graphene. However, all binary compounds are found to be semiconductor with band gaps depending on the constituent atoms. We present a method to reveal elastic constants of 2D honeycomb structures from the strain energy and calculate the Poisson’s ratio as well as in-plane stiffness values. Preliminary results show that the nearly lattice matched heterostructures of these compounds can offer alternatives for nanoscale electronic devices. Similar to those of the three-dimensional group-IV and group III-V compound semiconductors, one deduces interesting correlations among the calculated properties of present honeycomb structures.

Ab-initio electron transport calculations of carbon based string structures.

First-principles calculations show that monatomic strings of carbon have high cohesive energy and axial strength, and exhibit stability even at high temperatures. Because of their flexibility and reactivity, carbon chains are suitable for structural and chemical functionalizations; they also form stable ring, helix, grid, and network structures. Analysis of electronic conductance of various infinite, finite, and doped string structures reveal fundamental and technologically interesting features. Changes in doping and geometry give rise to dramatic variations in conductance. In even-numbered linear chains, strain induces a substantial decrease of conductance. The double covalent bonding of carbon atoms underlies their unusual chemical, mechanical, and transport properties.

Functionalized carbon nanotubes and device applications

Carbon nanotubes, in which the two-dimensional hexagonal lattice of graphene is transformed into a quasi-one-dimensional lattice by conserving the local bond arrangement, provide several structural parameters for engineering novel physical properties suitable for ultimate miniaturization. Recent interest in nanoscience and nanotechnology has driven a tremendous research activity in carbon nanotubes, which has dealt with a variety of problems and produced a number of new results. Most of the effort has gone into revealing various physical properties of nanotubes and functionalizing them in different ways. This paper covers a narrow region in this enormous research field and reviews only a limited number of recent studies which fit within its scope. First, we examine selected physical properties of bare carbon nanotubes, and then study how the mechanical and electronic properties of different tubes can be modified by radial strain, structural defects and adsorption of foreign atoms and molecules. Magnetization of carbon nanotubes by foreign atom adsorption has been of particular interest. Finally, we discuss specific device models as well as fabricated devices which exploit various properties of carbon nanotubes.

First principles calculations of spin-dependent conductance of graphene flakes

Using ab initio density-functional theory and quantum transport calculations based on nonequilibrium Greens function formalism we study structural, electronic, and transport properties of hydrogen-terminated short graphene nanoribbons (graphene flakes) and their functionalization with vanadium atoms. Rectangular graphene flakes are stable, having geometric and electronic structures quite similar to that of extended graphene nanoribbons. We show that a spin-polarized current can be produced by pure hydrogenated rectangular graphene flakes by exploiting the spatially separated edge states of the flake using asymmetric nonmagnetic contacts. Functionalization of the graphene flake with magnetic adatoms such as vanadium also leads to spin-polarized currents even with symmetric contacts. We observe and discuss sharp discontinuities in the transmission spectra which arise from Fano resonances of localized states in the flake.

Chiral single-wall gold nanotubes

Based on first-principles calculations we show that gold atoms can form both freestanding and tip-suspended chiral single-wall nanotubes composed of helical atomic strands. The freestanding, infinite (5,5) tube is found to be energetically the most favorable. While energetically less favorable, the experimentally observed (5,3) tube stretching between two tips corresponds to a local minimum in the string tension. Similarly, the (4,3) tube is predicted as a favorable structure yet to be observed experimentally. Analysis of band structure, charge density, and quantum ballistic conductance suggests that the current on these wires is less chiral than expected, and there is no direct correlation between the numbers of conduction channels and helical strands.

Hexagonal A1N : dimensional-crossover-driven band-gap transition

Flemish Science Foundation (FWO-Vl); Methusalem foundation of the Flemish government; TUBITAK Project (114F397); FWO Pegasus Long Marie Curie Fellowship

Spintronic properties of zigzag-edged triangular graphene flakes

We investigate quantum transport properties of triangular graphene flakes with zigzag edges by using first principles calculations. Triangular graphene flakes have large magnetic moments which vary with the number of hydrogen atoms terminating its edge atoms and scale with its size. Electronic transmission and current-voltage characteristics of these flakes, when contacted with metallic electrodes, reveal spin valve and remarkable rectification features. The transition from ferromagnetic to antiferromagnetic state under bias voltage can, however, terminate the spin polarizing effects for specific flakes. Geometry and size dependent transport properties of graphene flakes may be crucial for spintronic nanodevice applications.

Pentagonal monolayer crystals of carbon, boron nitride, and silver azide

In this study we present a theoretical investigation of structural, electronic and mechanical properties of pentagonal monolayers of carbon (p-graphene), boron nitride (p-B

Determination of energy-band offsets between GaN and AlN using excitonic luminescence transition in AlGaN alloys

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Vacancy Formation and Oxidation Characteristics of Single Layer TiS3

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